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《固体力学学报(英文版)》 2017-03
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Molecular dynamics simulation of diffusion of nanoparticles in mucus

Jiuling Wang;Xinghua Shi;LNM, Institute of Mechanics, Chinese Academy of Sciences;CAS Key Laboratory for Nanosystem and Hierarchy Fabrication, CAS Center for Excellence in Nanoscience,National Center for Nanoscience and Technology, Chinese Academy of Sciences;University of Chinese Academy of Sciences;  
The rapid diffusion of nanoparticles(NPs) through mucus layer is critical for efficient transportation of NPs-loaded drug delivery system. To understand how the physical and surface properties of NPs affect their diffusion in mucus, we have developed a coarse-grained molecular dynamics model to study the diffusion of NPs in modeled mucus layer. Both steric obstruction and hydrodynamic interaction are included in the model capable of capturing the key characteristics of NPs' diffusion in mucus. The results show that both particle size and surface properties significantly affect the diffusivities of NPs in mucus. Furthermore, we find rodlike NPs can gain a higher diffusivity than spherical NPs with the same hydrodynamic diameter. In addition, the disturbed environment can enhance the diffusivity of NPs. Our findings can be utilized to design mucus penetrating NPs for targeted drug delivery system.
【Key Words】: Nanoparticle diffusion Mucus penetration Fibrous medium Molecular dynamics simulation Drug delivery
【Fund】: the financial support from the National Natural Science Foundation of China (No. 11422215 11272327 and 11672079);; supported by the Supercomputing Center of Chinese Academy of Sciences (SC CAS)
【CateGory Index】: O552.2
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